PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-[8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1h-pyrano[3,4-c]isoquinolin-1-yl]-1-methyl-urea (C22H20ClF3N4O3)

Structural Information

Molecular Formula

SMILES

CN(C1COCC2=C1C3=CC(=C(C=C3C(=N2)NCCO)F)F)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C22H20ClF3N4O3/c1-30(22(32)28-11-2-3-15(24)14(23)6-11)19-10-33-9-18-20(19)12-7-16(25)17(26)8-13(12)21(29-18)27-4-5-31/h2-3,6-8,19,31H,4-5,9-10H2,1H3,(H,27,29)(H,28,32)

InChIKey

DPSSEZRIIPCNNQ-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	481.12488	212.4
[M+Na]+	503.10682	220.3
[M-H]-	479.11032	216.0
[M+NH4]+	498.15142	219.6
[M+K]+	519.08076	214.8
[M+H-H2O]+	463.11486	200.0
[M+HCOO]-	525.11580	222.1
[M+CH3COO]-	539.13145	246.4
[M+Na-2H]-	501.09227	213.1
[M]+	480.11705	212.6
[M]-	480.11815	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.12488

212.4

[M+Na]+

503.10682

220.3

[M-H]-

479.11032

216.0

[M+NH4]+

498.15142

219.6

[M+K]+

519.08076

214.8

[M+H-H2O]+

463.11486

200.0

[M+HCOO]-

525.11580

222.1

[M+CH3COO]-

539.13145

246.4

[M+Na-2H]-

501.09227

213.1

[M]+

480.11705

212.6

[M]-

480.11815

212.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-(3-chloro-4-fluoro-phenyl)-1-[8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1h-pyrano[3,4-c]isoquinolin-1-yl]-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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